Theoretical Study to Compare the Efficiency of Inhibiting the Corrosion of Pyrimidine Ring Derivatives Using Density Functional Theory
摘要
Density functional theory (DFT) is the most widely used method of chemical calculations of the structure of atoms that has rapidly gained popularity, two groups of pyrimidine ring derivatives were prepared, the first group is 4-(4-aminophenyl-6-phenyl)pyrimidin-2(1H)-one derivative by adding groups (‒NO2, ‒Cl, ‒Br, ‒OH), and the second group 4-(4-aminophenyl-6-phenyl)pyrimidin-2(1H)-thione derivatives adding the same groups to study the inhibition efficiency of corrosion, these results show were able to find the theoretically calculated inhibition efficiency value that will increase or decrease the inhibition efficiency, the inhibition efficiency of pyrimidine-1 was measured to make it standard for 4-(4-aminophenyl-6-phenyl)pyrimidin-2(1H)-one derivatives, the inhibition efficiency was improved to (80.962%) as in pyrimidine-4. For 4-(4-aminophenyl-6-phenyl)pyrimidin-2(1H)-thione derivatives, the inhibition efficiency of pyrimidine-6 was measured to make it standard for these derivatives, and the inhibition efficiency was set to (83.838%) for pyrimidine-8. which reinforces that the presence of the hydroxyl group among the groups (nitro-, chloro-, bromo-) was the best in improving the inhibition efficiency of the derivatives of pyrimidine derivatives.